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[17-(5,6-dimethylhept-6-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadeca-8,11-dienoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID cceed0d6-7e86-4669-ba66-1170bd40cbc7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name [17-(5,6-dimethylhept-6-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadeca-8,11-dienoate
SMILES (Canonical) CCCCC=CCC=CCCCCCCC(=O)OC1CCC2(C(C1C)CCC3=C4CCC(C4(CCC32)C)C(C)CCC(C)C(=C)C)C
SMILES (Isomeric) CCCCC=CCC=CCCCCCCC(=O)OC1CCC2(C(C1C)CCC3=C4CCC(C4(CCC32)C)C(C)CCC(C)C(=C)C)C
InChI InChI=1S/C45H74O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-42-30-32-45(8)39(36(42)6)26-25-37-40-28-27-38(44(40,7)31-29-41(37)45)35(5)24-23-34(4)33(2)3/h12-13,15-16,34-36,38-39,41-42H,2,9-11,14,17-32H2,1,3-8H3
InChI Key LBMIUSHJZHJXGM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H74O2
Molecular Weight 647.10 g/mol
Exact Mass 646.56888160 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 14.90
Atomic LogP (AlogP) 13.53
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-(5,6-dimethylhept-6-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadeca-8,11-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.8102 81.02%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4472 44.72%
OATP2B1 inhibitior - 0.5651 56.51%
OATP1B1 inhibitior + 0.7346 73.46%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9823 98.23%
P-glycoprotein inhibitior + 0.7738 77.38%
P-glycoprotein substrate + 0.6276 62.76%
CYP3A4 substrate + 0.7218 72.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.7027 70.27%
CYP2C9 inhibition - 0.8743 87.43%
CYP2C19 inhibition + 0.7374 73.74%
CYP2D6 inhibition - 0.9204 92.04%
CYP1A2 inhibition - 0.8568 85.68%
CYP2C8 inhibition + 0.6363 63.63%
CYP inhibitory promiscuity - 0.5830 58.30%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4924 49.24%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9086 90.86%
Skin irritation + 0.4913 49.13%
Skin corrosion - 0.9787 97.87%
Ames mutagenesis - 0.7732 77.32%
Human Ether-a-go-go-Related Gene inhibition + 0.6546 65.46%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6083 60.83%
skin sensitisation + 0.4722 47.22%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8171 81.71%
Acute Oral Toxicity (c) III 0.8609 86.09%
Estrogen receptor binding + 0.7327 73.27%
Androgen receptor binding + 0.7761 77.61%
Thyroid receptor binding - 0.5614 56.14%
Glucocorticoid receptor binding + 0.6951 69.51%
Aromatase binding + 0.6047 60.47%
PPAR gamma + 0.5752 57.52%
Honey bee toxicity - 0.8069 80.69%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6924 69.24%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.02% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.41% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.37% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.75% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 96.87% 90.17%
CHEMBL233 P35372 Mu opioid receptor 95.18% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.20% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.33% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.99% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 92.93% 97.79%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.58% 85.94%
CHEMBL5255 O00206 Toll-like receptor 4 90.47% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.35% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.32% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.45% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.44% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.13% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.49% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.05% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.04% 90.71%
CHEMBL230 P35354 Cyclooxygenase-2 86.80% 89.63%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.68% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.59% 89.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.55% 92.86%
CHEMBL340 P08684 Cytochrome P450 3A4 83.25% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 82.92% 98.03%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.71% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.67% 92.62%
CHEMBL325 Q13547 Histone deacetylase 1 81.48% 95.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.24% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.83% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.83% 95.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Myriophyllum verticillatum

Cross-Links

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PubChem 162874389
LOTUS LTS0244742
wikiData Q105149461